6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H20N2O4 — CID 131650298

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)COC2CN(Cc3ccc4c(c3)OCO4)CC21
InChIInChI=1S/C16H20N2O4/c1-2-18-12-7-17(8-15(12)20-9-16(18)19)6-11-3-4-13-14(5-11)22-10-21-13/h3-5,12,15H,2,6-10H2,1H3
InChIKeyMHRMXXJUDYAJJK-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.85
Rot. Bonds3

About 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 131650298) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID131650298
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)COC2CN(Cc3ccc4c(c3)OCO4)CC21
InChIInChI=1S/C16H20N2O4/c1-2-18-12-7-17(8-15(12)20-9-16(18)19)6-11-3-4-13-14(5-11)22-10-21-13/h3-5,12,15H,2,6-10H2,1H3
InChIKeyMHRMXXJUDYAJJK-UHFFFAOYSA-N
XLogP0.85
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
CID 117009454
3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 156608737

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 131650298) is 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCN1C(=O)COC2CN(Cc3ccc4c(c3)OCO4)CC21.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MHRMXXJUDYAJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-18-12-7-17(8-15(12)20-9-16(18)19)6-11-3-4-13-14(5-11)22-10-21-13/h3-5,12,15H,2,6-10H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 304.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 131650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).